ACCESSION: EA273904
RECORD_TITLE: Climbazol; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2739
CH$NAME: Climbazol
CH$NAME: Climbazole
CH$NAME: 1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17ClN2O2
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CH$LINK: CAS 38083-17-9
CH$LINK: PUBCHEM CID:37907
CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34752
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 -0.29
  67.0541 1 C5H7+ 67.0542 -1.59
  69.0699 1 C5H9+ 69.0699 0.48
  70.0777 1 C5H10+ 70.0777 -0.17
  81.0446 1 C4H5N2+ 81.0447 -1.17
  82.0526 1 C4H6N2+ 82.0525 0.13
  98.9997 1 C5H4Cl+ 98.9996 1.27
  103.0307 1 C5H8Cl+ 103.0309 -2.18
  109.0397 1 C5H5N2O+ 109.0396 1.02
  113.0151 1 C6H6Cl+ 113.0153 -1.1
  126.9945 1 C6H4ClO+ 126.9945 -0.23
  129.0102 1 C6H6ClO+ 129.0102 -0.15
  137.107 1 C8H13N2+ 137.1073 -2.59
  141.0101 1 C7H6ClO+ 141.0102 -0.21
  155.0258 1 C8H8ClO+ 155.0258 0.2
  161.0961 1 C11H13O+ 161.0961 0.05
  166.11 1 C9H14N2O+ 166.1101 -0.27
  190.0987 1 C12H14O2+ 190.0988 -0.48
  197.0727 1 C11H14ClO+ 197.0728 -0.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 202974.3 122
  67.0541 41869.2 25
  69.0699 1187250.7 717
  70.0777 39211.5 23
  81.0446 26958 16
  82.0526 121353.9 73
  98.9997 29053.2 17
  103.0307 21688.1 13
  109.0397 148706.2 89
  113.0151 78291.7 47
  126.9945 171863.8 103
  129.0102 421586.7 254
  137.107 56063.2 33
  141.0101 607321.8 366
  155.0258 284548.8 171
  161.0961 52344.7 31
  166.11 36430.2 22
  190.0987 22916.4 13
  197.0727 1653606 999
